MMsINC Database Search


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MMsINC code: MMs01824250

Type: Neutral
Formula: C₈H₁₂N₂O₃

SMILES:

O=C1NC(=O)CN(C1)C(=O)CCC

InChI:

InChI=1/C8H12N2O3/c1-2-3-8(13)10-4-6(11)9-7(12)5-10/h2-5H2,1H3,(H,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.742 kcal/mol

Physical Properties
Molecular Weight: 184.195 g/mol	logS: -1.09019	SlogP: -0.7285	Reactive groups: 0

Topological Properties
Globularity: 0.079115	Sterimol/B1: 2.467	Sterimol/B2: 3.46607	Sterimol/B3: 4.04583
Sterimol/B4: 4.12222	Sterimol/L: 12.0991

Surface and Volume Properties
Accessible surface: 374.214	Positive charged surface: 249.226	Negative charged surface: 124.989	Volume: 170.125
Hydrophobic surface: 179.742	Hydrophilic surface: 194.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.